ACCESSION: MSBNK-Athens_Univ-AU387305
RECORD_TITLE: Tolfenpyrad; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3873
CH$NAME: Tolfenpyrad
CH$NAME: 4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22ClN3O2
CH$EXACT_MASS: 383.1400546
CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C
CH$IUPAC: InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
CH$LINK: CAS
129558-76-5
CH$LINK: CHEBI
38628
CH$LINK: KEGG
C18491
CH$LINK: PUBCHEM
CID:10110536
CH$LINK: INCHIKEY
WPALTCMYPARVNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8286062
CH$LINK: COMPTOX
DTXSID6057952
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.448 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 279.1601
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0f6t-0900000000-49435339fcaf39f25bbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0215 C4H6ClN2+ 2 117.0214 1.07
128.0616 C10H8+ 3 128.0621 -3.17
129.0705 C10H9+ 2 129.0699 4.57
141.0696 C11H9+ 3 141.0699 -2.09
142.0752 C5H15ClO2+ 4 142.0755 -2.48
145.0524 C9H7NO+ 2 145.0522 1.13
152.0621 C12H8+ 3 152.0621 0.11
153.0692 C12H9+ 4 153.0699 -4.36
154.0774 C12H10+ 4 154.0777 -2.27
155.081 C11[13]CH10+ 1 155.0816 -4.12
157.0519 C10H7NO+ 2 157.0522 -1.77
167.0844 C7H16ClO2+ 4 167.0833 6.26
168.091 C7H17ClO2+ 4 168.0912 -0.84
169.1012 C13H13+ 4 169.1012 0.02
170.1046 C12[13]CH13+ 1 170.1051 -2.76
171.0326 C7H8ClN2O+ 2 171.032 3.72
173.0306 C9H5N2O2+ 1 173.0346 -23.13
179.0822 C6H14ClN3O+ 4 179.082 0.96
182.0731 C10H13ClN+ 4 182.0731 -0.05
197.096 C14H13O+ 4 197.0961 -0.65
198.0999 C13[13]CH13O+ 1 198.1 -0.36
215.0247 C11H6ClN3+ 3 215.0245 0.99
233.0369 C13H10ClO2+ 4 233.0364 2.21
251.0458 C11H10ClN3O2+ 4 251.0456 0.79
327.0807 C17H14ClN3O2+ 1 327.0769 11.46
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
117.0215 2064 144
128.0616 732 51
129.0705 952 66
141.0696 2892 202
142.0752 496 34
145.0524 2308 161
152.0621 1256 87
153.0692 2908 203
154.0774 9536 667
155.081 1504 105
157.0519 320 22
167.0844 680 47
168.091 432 30
169.1012 7152 500
170.1046 1404 98
171.0326 1400 97
173.0306 508 35
179.0822 336 23
182.0731 796 55
197.096 14280 999
198.0999 3136 219
215.0247 364 25
233.0369 636 44
251.0458 548 38
327.0807 452 31
//
